2-chlorobicyclo[4.1.0]hepta-1(6),2,4-triene;4-chloropyrimidine

C11H8Cl2N2 — CID 174527181

IUPAC2-chlorobicyclo[4.1.0]hepta-1(6),2,4-triene;4-chloropyrimidine
SMILESClc1cccc2c1C2.Clc1ccncn1
InChIInChI=1S/C7H5Cl.C4H3ClN2/c8-7-3-1-2-5-4-6(5)7;5-4-1-2-6-3-7-4/h1-3H,4H2;1-3H
InChIKeyJJGDQIKPSGNSGP-UHFFFAOYSA-N
MW239.11 g/mol
LogP3.37
Rot. Bonds

About 2-chlorobicyclo[4.1.0]hepta-1(6),2,4-triene;4-chloropyrimidine

2-chlorobicyclo[4.1.0]hepta-1(6),2,4-triene;4-chloropyrimidine (PubChem CID 174527181) has the molecular formula C11H8Cl2N2 and a molecular weight of 239.11 g/mol. Its IUPAC name is 2-chlorobicyclo[4.1.0]hepta-1(6),2,4-triene;4-chloropyrimidine.

Molecular Properties

Compound Name2-chlorobicyclo[4.1.0]hepta-1(6),2,4-triene;4-chloropyrimidine
PubChem CID174527181
Molecular FormulaC11H8Cl2N2
Molecular Weight239.11 g/mol
Exact Mass238.01
IUPAC Name2-chlorobicyclo[4.1.0]hepta-1(6),2,4-triene;4-chloropyrimidine
SMILESClc1cccc2c1C2.Clc1ccncn1
InChIInChI=1S/C7H5Cl.C4H3ClN2/c8-7-3-1-2-5-4-6(5)7;5-4-1-2-6-3-7-4/h1-3H,4H2;1-3H
InChIKeyJJGDQIKPSGNSGP-UHFFFAOYSA-N
XLogP3.37
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.11
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chlorobicyclo[4.1.0]hepta-1(6),2,4-triene;4-chloropyrimidine?
The IUPAC name of 2-chlorobicyclo[4.1.0]hepta-1(6),2,4-triene;4-chloropyrimidine (CID 174527181) is 2-chlorobicyclo[4.1.0]hepta-1(6),2,4-triene;4-chloropyrimidine.
What is the SMILES notation for 2-chlorobicyclo[4.1.0]hepta-1(6),2,4-triene;4-chloropyrimidine?
The canonical SMILES for 2-chlorobicyclo[4.1.0]hepta-1(6),2,4-triene;4-chloropyrimidine is Clc1cccc2c1C2.Clc1ccncn1.
What is the InChIKey of 2-chlorobicyclo[4.1.0]hepta-1(6),2,4-triene;4-chloropyrimidine?
The InChIKey is JJGDQIKPSGNSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl.C4H3ClN2/c8-7-3-1-2-5-4-6(5)7;5-4-1-2-6-3-7-4/h1-3H,4H2;1-3H.
What are the key properties of 2-chlorobicyclo[4.1.0]hepta-1(6),2,4-triene;4-chloropyrimidine?
2-chlorobicyclo[4.1.0]hepta-1(6),2,4-triene;4-chloropyrimidine has a molecular weight of 239.11 g/mol, XLogP of 3.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorobicyclo[4.1.0]hepta-1(6),2,4-triene;4-chloropyrimidine is sourced from PubChem (CID 174527181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).